# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 09:06:41 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 QEZ  QEZ  '5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid'  ligand  39  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QEZ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 QEZ  CAK  C   C1     0  -0.279   7.6537   5.9578  -21.7993
 QEZ  CAU  C   C      0   0.083   7.8457   7.3215  -21.6067
 QEZ  CAO  C   CH2    0  -0.496   8.2817   7.8154  -20.2511
 QEZ  CAM  C   CH2    0  -0.446   8.0674   9.3103  -20.0667
 QEZ  CAL  C   CH2    0  -0.445   8.6074  10.0668  -21.2713
 QEZ  CAN  C   CH2    0  -0.498   7.8297   9.6833  -22.5226
 QEZ  CAT  C   C      0   0.083   7.6571   8.1955  -22.6824
 QEZ  CAH  C   C1     0  -0.283   7.2767   7.6799  -23.9215
 QEZ  CAG  C   C1     0  -0.235   7.0850   6.3246  -24.1164
 QEZ  CAS  C   C      0  -0.205   7.2769   5.4687  -23.0392
 QEZ  SAX  S   S      0   1.346   7.1728   3.7176  -23.2623
 QEZ  OAB  O   OS     0  -0.656   6.7661   3.0983  -22.0108
 QEZ  OAC  O   OS     0  -0.647   6.4041   3.4557  -24.4682
 QEZ  NAP  N   NC1    0  -0.817   8.7415   3.2291  -23.5040
 QEZ  CAV  C   CR6    0   0.246   9.5177   3.9339  -24.4501
 QEZ  CAI  C   CR16   0  -0.258   9.2040   3.8863  -25.8059
 QEZ  CAF  C   CR16   0  -0.238   9.9624   4.5822  -26.7314
 QEZ  CAR  C   CR6    0  -0.101  11.0506   5.3202  -26.2911
 QEZ  BR   BR  BR     0  -0.054  12.0977   6.2717  -27.5459
 QEZ  CAJ  C   CR16   0  -0.271  11.3833   5.3659  -24.9491
 QEZ  CAW  C   CR6    0  -0.146  10.6238   4.6766  -24.0088
 QEZ  CAQ  C   C      0   0.476  11.0422   4.7452  -22.5401
 QEZ  OAD  O   OC    -1  -0.595  10.5005   3.9141  -21.7625
 QEZ  OAA  O   O      0  -0.541  11.8835   5.5929  -22.2299
 QEZ  H1   H   H      0   0.269   7.8000   5.2834  -20.9642
 QEZ  H2   H   HCH2   0   0.252   7.7609   7.2517  -19.4739
 QEZ  H3   H   HCH2   0   0.248   9.3453   7.5850  -20.1274
 QEZ  H4   H   HCH2   0   0.239   8.5557   9.6398  -19.1480
 QEZ  H5   H   HCH2   0   0.224   7.0001   9.5230  -19.9506
 QEZ  H6   H   HCH2   0   0.225   9.6680   9.8316  -21.4032
 QEZ  H7   H   HCH2   0   0.239   8.5412  11.1450  -21.1163
 QEZ  H8   H   HCH2   0   0.254   8.3077  10.0912  -23.4161
 QEZ  H9   H   HCH2   0   0.249   6.8351  10.1400  -22.4795
 QEZ  H10  H   H      0   0.256   7.1318   8.3585  -24.7539
 QEZ  H11  H   H      0   0.275   6.7926   5.9504  -25.0876
 QEZ  H12  H   HNC1   0   0.421   9.2825   3.2607  -22.6007
 QEZ  H13  H   HCR6   0   0.275   8.3682   3.2936  -26.1489
 QEZ  H14  H   HCR6   0   0.280   9.7049   4.5332  -27.7809
 QEZ  H15  H   HCR6   0   0.273  12.2326   5.9423  -24.6082

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 QEZ  BR   CAR  single    1.891  0.020  1.891
 QEZ  CAR  CAF  aromatic  1.387  0.020  1.387
 QEZ  CAR  CAJ  aromatic  1.383  0.020  1.383
 QEZ  CAF  CAI  aromatic  1.384  0.020  1.384
 QEZ  CAJ  CAW  aromatic  1.391  0.020  1.391
 QEZ  CAI  CAV  aromatic  1.392  0.020  1.392
 QEZ  CAW  CAV  aromatic  1.403  0.020  1.403
 QEZ  CAW  CAQ  single    1.529  0.020  1.529
 QEZ  CAV  NAP  single    1.412  0.020  1.412
 QEZ  OAA  CAQ  deloc     1.234  0.020  1.234
 QEZ  OAC  SAX  double    1.454  0.020  1.454
 QEZ  CAQ  OAD  deloc     1.260  0.020  1.260
 QEZ  NAP  SAX  single    1.661  0.020  1.661
 QEZ  CAG  CAH  aromatic  1.383  0.020  1.383
 QEZ  CAG  CAS  aromatic  1.389  0.020  1.389
 QEZ  SAX  CAS  single    1.768  0.020  1.768
 QEZ  SAX  OAB  double    1.454  0.020  1.454
 QEZ  CAH  CAT  aromatic  1.395  0.020  1.395
 QEZ  CAS  CAK  aromatic  1.385  0.020  1.385
 QEZ  CAT  CAN  single    1.506  0.020  1.506
 QEZ  CAT  CAU  aromatic  1.399  0.020  1.399
 QEZ  CAN  CAL  single    1.522  0.020  1.522
 QEZ  CAK  CAU  aromatic  1.391  0.020  1.391
 QEZ  CAU  CAO  single    1.507  0.020  1.507
 QEZ  CAL  CAM  single    1.522  0.020  1.522
 QEZ  CAO  CAM  single    1.521  0.020  1.521
 QEZ  CAK  H1   single    0.930  0.020  1.080
 QEZ  CAO  H2   single    0.970  0.020  1.090
 QEZ  CAO  H3   single    0.970  0.020  1.090
 QEZ  CAM  H4   single    0.970  0.020  1.090
 QEZ  CAM  H5   single    0.970  0.020  1.090
 QEZ  CAL  H6   single    0.970  0.020  1.090
 QEZ  CAL  H7   single    0.970  0.020  1.090
 QEZ  CAN  H8   single    0.970  0.020  1.090
 QEZ  CAN  H9   single    0.970  0.020  1.090
 QEZ  CAH  H10  single    0.930  0.020  1.080
 QEZ  CAG  H11  single    0.930  0.020  1.080
 QEZ  NAP  H12  single    0.890  0.020  1.040
 QEZ  CAI  H13  single    0.930  0.020  1.080
 QEZ  CAF  H14  single    0.930  0.020  1.080
 QEZ  CAJ  H15  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QEZ  H1   CAK  CAS  120.47  3.000
 QEZ  H1   CAK  CAU  119.02  3.000
 QEZ  CAS  CAK  CAU  120.52  3.000
 QEZ  CAT  CAU  CAO  121.73  3.000
 QEZ  CAO  CAU  CAK  119.07  3.000
 QEZ  CAT  CAU  CAK  119.18  3.000
 QEZ  H3   CAO  H2   105.91  3.000
 QEZ  H3   CAO  CAM  109.26  3.000
 QEZ  H2   CAO  CAM  110.71  3.000
 QEZ  H3   CAO  CAU  108.27  3.000
 QEZ  H2   CAO  CAU  109.44  3.000
 QEZ  CAM  CAO  CAU  112.97  3.000
 QEZ  H5   CAM  H4   106.76  3.000
 QEZ  H5   CAM  CAL  109.48  3.000
 QEZ  H4   CAM  CAL  110.95  3.000
 QEZ  H5   CAM  CAO  109.94  3.000
 QEZ  H4   CAM  CAO  109.62  3.000
 QEZ  CAL  CAM  CAO  110.03  3.000
 QEZ  H7   CAL  H6   106.75  3.000
 QEZ  H7   CAL  CAN  109.55  3.000
 QEZ  H6   CAL  CAN  110.00  3.000
 QEZ  H7   CAL  CAM  110.93  3.000
 QEZ  H6   CAL  CAM  109.42  3.000
 QEZ  CAN  CAL  CAM  110.14  3.000
 QEZ  H9   CAN  H8   105.89  3.000
 QEZ  H9   CAN  CAT  108.18  3.000
 QEZ  H8   CAN  CAT  109.40  3.000
 QEZ  H9   CAN  CAL  109.06  3.000
 QEZ  H8   CAN  CAL  110.78  3.000
 QEZ  CAT  CAN  CAL  113.24  3.000
 QEZ  CAH  CAT  CAN  119.38  3.000
 QEZ  CAN  CAT  CAU  121.34  3.000
 QEZ  CAH  CAT  CAU  119.27  3.000
 QEZ  H10  CAH  CAG  119.14  3.000
 QEZ  H10  CAH  CAT  119.17  3.000
 QEZ  CAG  CAH  CAT  121.69  3.000
 QEZ  H11  CAG  CAS  121.38  3.000
 QEZ  H11  CAG  CAH  120.23  3.000
 QEZ  CAS  CAG  CAH  118.39  3.000
 QEZ  SAX  CAS  CAG  120.27  3.000
 QEZ  SAX  CAS  CAK  118.59  3.000
 QEZ  CAG  CAS  CAK  120.95  3.000
 QEZ  NAP  SAX  OAC  109.01  3.000
 QEZ  NAP  SAX  OAB  105.32  3.000
 QEZ  OAC  SAX  OAB  119.28  3.000
 QEZ  OAB  SAX  CAS  109.25  3.000
 QEZ  NAP  SAX  CAS  104.72  3.000
 QEZ  OAC  SAX  CAS  108.31  3.000
 QEZ  H12  NAP  CAV  106.09  3.000
 QEZ  H12  NAP  SAX  110.58  3.000
 QEZ  CAV  NAP  SAX  118.03  3.000
 QEZ  CAW  CAV  CAI  120.12  3.000
 QEZ  CAW  CAV  NAP  119.11  3.000
 QEZ  CAI  CAV  NAP  120.76  3.000
 QEZ  H13  CAI  CAF  119.16  3.000
 QEZ  H13  CAI  CAV  120.14  3.000
 QEZ  CAF  CAI  CAV  120.69  3.000
 QEZ  H14  CAF  CAR  121.26  3.000
 QEZ  H14  CAF  CAI  119.71  3.000
 QEZ  CAR  CAF  CAI  119.03  3.000
 QEZ  CAJ  CAR  BR   119.60  3.000
 QEZ  CAJ  CAR  CAF  120.95  3.000
 QEZ  BR   CAR  CAF  119.45  3.000
 QEZ  H15  CAJ  CAW  118.67  3.000
 QEZ  H15  CAJ  CAR  120.81  3.000
 QEZ  CAW  CAJ  CAR  120.52  3.000
 QEZ  CAQ  CAW  CAJ  118.53  3.000
 QEZ  CAQ  CAW  CAV  122.79  3.000
 QEZ  CAJ  CAW  CAV  118.67  3.000
 QEZ  OAA  CAQ  OAD  126.22  3.000
 QEZ  OAD  CAQ  CAW  116.45  3.000
 QEZ  OAA  CAQ  CAW  117.32  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 QEZ  CONST_01  CAH  CAG  CAS  CAK     0.00   0.0  0
 QEZ  CONST_02  CAH  CAT  CAU  CAK     0.00   0.0  0
 QEZ  CONST_03  CAG  CAH  CAT  CAU     0.00   0.0  0
 QEZ  CONST_04  CAG  CAS  CAK  CAU     0.00   0.0  0
 QEZ  CONST_05  CAS  CAG  CAH  CAT     0.00   0.0  0
 QEZ  CONST_06  CAS  CAK  CAU  CAT     0.00   0.0  0
 QEZ  CONST_07  CAR  CAF  CAI  CAV     0.00   0.0  0
 QEZ  CONST_08  CAR  CAJ  CAW  CAV     0.00   0.0  0
 QEZ  CONST_09  CAJ  CAR  CAF  CAI     0.00   0.0  0
 QEZ  CONST_10  CAJ  CAW  CAV  CAI     0.00   0.0  0
 QEZ  CONST_11  CAW  CAJ  CAR  CAF     0.00   0.0  0
 QEZ  CONST_12  CAW  CAV  CAI  CAF     0.00   0.0  0
 QEZ  CONST_13  SAX  CAS  CAK  CAU   180.00   0.0  0
 QEZ  CONST_14  SAX  CAS  CAG  CAH   180.00   0.0  0
 QEZ  CONST_15  CAF  CAI  CAV  NAP   180.00   0.0  0
 QEZ  CONST_16  CAJ  CAW  CAV  NAP   180.00   0.0  0
 QEZ  CONST_17  BR   CAR  CAF  CAI   180.00   0.0  0
 QEZ  CONST_18  CAQ  CAW  CAV  CAI   180.00   0.0  0
 QEZ  CONST_19  CAQ  CAW  CAJ  CAR   180.00   0.0  0
 QEZ  CONST_20  CAW  CAJ  CAR  BR    180.00   0.0  0
 QEZ  CONST_21  H11  CAG  CAS  CAK   180.00   0.0  0
 QEZ  CONST_22  H10  CAH  CAT  CAU   180.00   0.0  0
 QEZ  CONST_23  H1   CAK  CAU  CAO     0.00   0.0  0
 QEZ  CONST_24  H14  CAF  CAI  CAV   180.00   0.0  0
 QEZ  CONST_25  H15  CAJ  CAW  CAV   180.00   0.0  0
 QEZ  CONST_26  H13  CAI  CAF  CAR   180.00   0.0  0
 QEZ  CONST_29  H12  NAP  CAV  CAI   180.00   0.0  0
 QEZ  Var_01    CAM  CAO  CAU  CAK  -163.44  30.0  1
 QEZ  Var_02    CAL  CAN  CAT  CAU    17.42  30.0  1
 QEZ  Var_03    CAL  CAM  CAO  CAU   -47.87  30.0  1
 QEZ  Var_04    CAN  CAL  CAM  CAO    63.53  30.0  1
 QEZ  Var_05    CAT  CAN  CAL  CAM   -47.43  30.0  1
 QEZ  Var_06    OAC  SAX  CAS  CAK   163.58  30.0  2
 QEZ  Var_07    CAV  NAP  SAX  CAS   -48.88  30.0  2
 QEZ  Var_08    OAA  CAQ  CAW  CAV  -168.29  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 QEZ  plan-1  NAP  0.020
 QEZ  plan-1  CAV  0.020
 QEZ  plan-1  CAI  0.020
 QEZ  plan-1  CAF  0.020
 QEZ  plan-1  CAR  0.020
 QEZ  plan-1  BR   0.020
 QEZ  plan-1  CAJ  0.020
 QEZ  plan-1  CAW  0.020
 QEZ  plan-1  CAQ  0.020
 QEZ  plan-1  H13  0.020
 QEZ  plan-1  H14  0.020
 QEZ  plan-1  H15  0.020
 QEZ  plan-2  CAK  0.020
 QEZ  plan-2  CAU  0.020
 QEZ  plan-2  CAO  0.020
 QEZ  plan-2  CAN  0.020
 QEZ  plan-2  CAT  0.020
 QEZ  plan-2  CAH  0.020
 QEZ  plan-2  CAG  0.020
 QEZ  plan-2  CAS  0.020
 QEZ  plan-2  SAX  0.020
 QEZ  plan-2  H1   0.020
 QEZ  plan-2  H10  0.020
 QEZ  plan-2  H11  0.020
 QEZ  plan-3  SAX  0.020
 QEZ  plan-3  NAP  0.020
 QEZ  plan-3  CAV  0.020
 QEZ  plan-3  H12  0.020
 QEZ  plan-4  CAW  0.020
 QEZ  plan-4  CAQ  0.020
 QEZ  plan-4  OAD  0.020
 QEZ  plan-4  OAA  0.020

